[Wien] Segmentation fault in lapw2 during slab calculation

[Laurence Marks]

Also, and in general, if you are trying to track a problem comment out
calls the W2kinit -- this routine can catch faults which is good for
terminating mpi tasks, but can get in the way of debugging.

On Tue, Apr 9, 2013 at 7:12 PM, Gavin Abo <gsabo at crimson.ua.edu> wrote:
> In order to get traceback information in Mac OS X, I think you need to
> use different debug settings as described at:
>
> http://software.intel.com/en-us/articles/using-the-idb-debugger-under-mac-os-x-107-lion/
>
>
> On 4/9/2013 5:34 PM, Anders Glans wrote:
>> Dear wien2k community,
>>
>> I have been doing a series of calculations for platinum slabs. 3, 5, 7, and 9 layers go through without a hitch, but I get a Segmentation fault in lapw2 in the first iteration of an scf when attempting 11 layers. The slabs were created with structeditor, and all of them had 30 bohr vacuum.
>>
>> OS: Mac OS X 10.7.5, case sensitive file system, 18GB RAM.
>> I am running version 12.1 of wien2k.
>> Compiler: Intel ifort 13.3.171 with associated MKL
>>
>> The segfault happens both for k-point parallel and serial runs.
>>
>> I get the same result if I run through the web interface or command line, so an example of a typical run looks like:
>>
>> $ init_lapw -b -red 5 -rkmax 6 -numk 1000
>> ...
>> $ x lapw0
>>   LAPW0 END
>> $ x lapw1
>>   LAPW1 END
>> $ x lapw2
>> Segmentation fault
>> (time info)
>> error: command   /Users/Anders/WIEN2k_12/lapw2 lapw2.def   failed
>>
>>
>> My OPTIONS file:
>>
>> current:FOPT:-O -FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML -g -traceback -check all
>> current:FPOPT:-FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML -DFFTW3 -traceback
>> current:LDFLAGS:$(FOPT) -L$(MKLROOT)/lib -pthread
>> current:DPARALLEL:'-DParallel'
>> current:R_LIBS:-lmkl_lapack95_lp64 -lmkl_intel_lp64 -lmkl_intel_thread -lmkl_core -openmp -lpthread -lm
>> current:RP_LIBS:-L/opt/scalapack/lib/ -lscalapack -L/opt/fftw3/lib/ -lfftw3_mpi -lfftw3 $(R_LIBS)
>> current:MPIRUN:mpirun -np _NP_ -machinefile _HOSTS_ _EXEC_
>>
>> NMATMAX = 30000
>> NUME = 3000
>>
>> By inserting write statements, I have figured out that the code makes it to just before the call to l2main in lapw2 (around line 570 in lapw2.F) -- a write statement directly after the declarations in l2main.F does not get printed. Even though I have -g -traceback in the compilation, I am uncertain how to extract the actual traceback information...
>>
>> Any help with figuring out what needs to be done to run this calculation would be much appreciated.
>>
>> Thank you,
>> Anders Glans
>
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-- 
Professor Laurence Marks
Department of Materials Science and Engineering
Northwestern University
www.numis.northwestern.edu 1-847-491-3996
"Research is to see what everybody else has seen, and to think what
nobody else has thought"
Albert Szent-Gyorgi